CID 199944

Brn 0517755

Structural Information

Molecular Formula
C6H7N5O
SMILES
COC1=NC(=NC(=N1)N)CC#N
InChI
InChI=1S/C6H7N5O/c1-12-6-10-4(2-3-7)9-5(8)11-6/h2H2,1H3,(H2,8,9,10,11)
InChIKey
QTARBDOAGYATHI-UHFFFAOYSA-N
Compound name
2-(4-amino-6-methoxy-1,3,5-triazin-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.06506 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.072336 129.7
[M+Na]+ 188.054278 139.8
[M-H]- 164.057784 128.3
[M+NH4]+ 183.098883 143.8
[M+K]+ 204.028218 138.6
[M+H-H2O]+ 148.062320 114.7
[M+HCOO]- 210.063261 147.8
[M+CH3COO]- 224.078911 192.6
[M+Na-2H]- 186.039726 136.8
[M]+ 165.06451142 124.8
[M]- 165.06560858 124.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.